methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate

C23H44O4Sn — CID 15666115

IUPACmethyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate
SMILESCCCC[Sn](/C=C(\C=C\C(=O)OC)C(OCC)OCC)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-5-14-11(15-6-2)9(3)7-8-10(12)13-4;3*1-3-4-2;/h3,7-8,11H,5-6H2,1-2,4H3;3*1,3-4H2,2H3;/b8-7+,9-3?;;;;
InChIKeyGAFWZCJRLAPECJ-NDFBXVAVSA-N
MW503.31 g/mol
LogP6.43
Rot. Bonds17

About methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate

methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate (PubChem CID 15666115) has the molecular formula C23H44O4Sn and a molecular weight of 503.31 g/mol. Its IUPAC name is methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate
PubChem CID15666115
Molecular FormulaC23H44O4Sn
Molecular Weight503.31 g/mol
Exact Mass504.23
IUPAC Namemethyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate
SMILESCCCC[Sn](/C=C(\C=C\C(=O)OC)C(OCC)OCC)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-5-14-11(15-6-2)9(3)7-8-10(12)13-4;3*1-3-4-2;/h3,7-8,11H,5-6H2,1-2,4H3;3*1,3-4H2,2H3;/b8-7+,9-3?;;;;
InChIKeyGAFWZCJRLAPECJ-NDFBXVAVSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164614495
(2E,5E,9E)-2-[(E)-3-(2-methoxy-5-oxo-2H-furan-3-yl)prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164615639
(2E,5E,9E)-2-[(E)-3-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164621714
Ethyl 5,5-diethoxy-2-pentenoate
CID 85440878
ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
CID 11045107
Diethyl 4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 82171
Ethyl bixin
CID 6436354
ethyl (2Z,4E)-2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
CID 20508486
Ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
CID 54120246
ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate
CID 13321906
methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
CID 87903852
methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate
CID 11793531

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate (CID 15666115) is methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate is CCCC[Sn](/C=C(\C=C\C(=O)OC)C(OCC)OCC)(CCCC)CCCC.
What is the InChIKey of methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate?
The InChIKey is GAFWZCJRLAPECJ-NDFBXVAVSA-N. The full InChI is InChI=1S/C11H17O4.3C4H9.Sn/c1-5-14-11(15-6-2)9(3)7-8-10(12)13-4;3*1-3-4-2;/h3,7-8,11H,5-6H2,1-2,4H3;3*1,3-4H2,2H3;/b8-7+,9-3?;;;;.
What are the key properties of methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate?
methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate has a molecular weight of 503.31 g/mol, XLogP of 6.43, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-4-(diethoxymethyl)-5-tributylstannylpenta-2,4-dienoate is sourced from PubChem (CID 15666115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).